N-[2-[(27-methyl-24-oxo-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-16-yl)oxy]ethyl]prop-2-enamide

C30H31N5O4 — CID 167098262

IUPACN-[2-[(27-methyl-24-oxo-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-16-yl)oxy]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCOc1cccc2nc3n(c12)CCCCCOc1ccccc1-c1cc(cc(C)n1)C(=O)N3
InChIInChI=1S/C30H31N5O4/c1-3-27(36)31-14-17-39-26-13-9-11-23-28(26)35-15-7-4-8-16-38-25-12-6-5-10-22(25)24-19-21(18-20(2)32-24)29(37)34-30(35)33-23/h3,5-6,9-13,18-19H,1,4,7-8,14-17H2,2H3,(H,31,36)(H,33,34,37)
InChIKeyALQQHDAALTUOTP-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.90
Rot. Bonds5

About N-[2-[(27-methyl-24-oxo-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-16-yl)oxy]ethyl]prop-2-enamide

N-[2-[(27-methyl-24-oxo-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-16-yl)oxy]ethyl]prop-2-enamide (PubChem CID 167098262) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-[2-[(27-methyl-24-oxo-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-16-yl)oxy]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(27-methyl-24-oxo-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-16-yl)oxy]ethyl]prop-2-enamide
PubChem CID167098262
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC NameN-[2-[(27-methyl-24-oxo-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-16-yl)oxy]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCOc1cccc2nc3n(c12)CCCCCOc1ccccc1-c1cc(cc(C)n1)C(=O)N3
InChIInChI=1S/C30H31N5O4/c1-3-27(36)31-14-17-39-26-13-9-11-23-28(26)35-15-7-4-8-16-38-25-12-6-5-10-22(25)24-19-21(18-20(2)32-24)29(37)34-30(35)33-23/h3,5-6,9-13,18-19H,1,4,7-8,14-17H2,2H3,(H,31,36)(H,33,34,37)
InChIKeyALQQHDAALTUOTP-UHFFFAOYSA-N
XLogP4.90
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[(27-methyl-24-oxo-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-16-yl)oxy]ethyl]prop-2-enamide with MolForge

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Related Compounds

N-[1-(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)pyrrolidin-3-yl]prop-2-enamide
CID 167098215
15-[1-(1-hydroxyprop-2-enyl)piperidin-3-yl]oxy-5,26-dimethyl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
CID 167098163
tert-butyl 3-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)oxy]pyrrolidine-1-carboxylate
CID 167098374
15-chloro-5,26-dimethyl-10-prop-2-enoyl-7-oxa-4,5,10,13,20,22,27-heptazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
CID 167098237
tert-butyl N-[2-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl)oxy]ethyl]carbamate
CID 167098376
N-[2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl]-5,26-dimethyl-23-oxo-N-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaene-16-carboxamide
CID 170185519
6-fluoro-5-methoxy-27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one
CID 176823985
(3R)-3-[2,6-difluoro-4-[3-[[4-[(5,15,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl)methyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]piperidine-2,6-dione
CID 170185435
(12R)-17-[9-(4-methoxycyclohexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-12,27-dimethyl-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaen-24-one
CID 176824112
tert-butyl 4-(2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carbonyl)piperazine-1-carboxylate
CID 166454368
N-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide
CID 133067600
(12R)-5-fluoro-12,27-dimethyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one
CID 176824097

Frequently Asked Questions

What is the IUPAC name of N-[2-[(27-methyl-24-oxo-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-16-yl)oxy]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[(27-methyl-24-oxo-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-16-yl)oxy]ethyl]prop-2-enamide (CID 167098262) is N-[2-[(27-methyl-24-oxo-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-16-yl)oxy]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[(27-methyl-24-oxo-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-16-yl)oxy]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[(27-methyl-24-oxo-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-16-yl)oxy]ethyl]prop-2-enamide is C=CC(=O)NCCOc1cccc2nc3n(c12)CCCCCOc1ccccc1-c1cc(cc(C)n1)C(=O)N3.
What is the InChIKey of N-[2-[(27-methyl-24-oxo-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-16-yl)oxy]ethyl]prop-2-enamide?
The InChIKey is ALQQHDAALTUOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-3-27(36)31-14-17-39-26-13-9-11-23-28(26)35-15-7-4-8-16-38-25-12-6-5-10-22(25)24-19-21(18-20(2)32-24)29(37)34-30(35)33-23/h3,5-6,9-13,18-19H,1,4,7-8,14-17H2,2H3,(H,31,36)(H,33,34,37).
What are the key properties of N-[2-[(27-methyl-24-oxo-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-16-yl)oxy]ethyl]prop-2-enamide?
N-[2-[(27-methyl-24-oxo-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-16-yl)oxy]ethyl]prop-2-enamide has a molecular weight of 525.61 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(27-methyl-24-oxo-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-16-yl)oxy]ethyl]prop-2-enamide is sourced from PubChem (CID 167098262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).