(1E,18R,23Z,25Z)-18-[(dimethylamino)methyl]-22-methyl-17-oxa-4,14,21-triazapentacyclo[19.6.1.17,14.02,6.08,13]nonacosa-1(28),2(6),7(29),8,10,12,23,25-octaene-3,5-dione

C29H34N4O3 — CID 70892305

IUPAC(1E,18R,23Z,25Z)-18-[(dimethylamino)methyl]-22-methyl-17-oxa-4,14,21-triazapentacyclo[19.6.1.17,14.02,6.08,13]nonacosa-1(28),2(6),7(29),8,10,12,23,25-octaene-3,5-dione
SMILESCC1/C=C\C=C/C/C2=C\N1CC[C@H](CN(C)C)OCCn1cc(c3ccccc31)C1=C2C(=O)NC1=O
InChIInChI=1S/C29H34N4O3/c1-20-9-5-4-6-10-21-17-32(20)14-13-22(18-31(2)3)36-16-15-33-19-24(23-11-7-8-12-25(23)33)27-26(21)28(34)30-29(27)35/h4-9,11-12,17,19-20,22H,10,13-16,18H2,1-3H3,(H,30,34,35)/b6-4-,9-5-,21-17-/t20?,22-/m1/s1
InChIKeyNUMUNDTZZHOWLV-PAKVPNFJSA-N
MW486.62 g/mol
LogP3.49
Rot. Bonds2

About (1E,18R,23Z,25Z)-18-[(dimethylamino)methyl]-22-methyl-17-oxa-4,14,21-triazapentacyclo[19.6.1.17,14.02,6.08,13]nonacosa-1(28),2(6),7(29),8,10,12,23,25-octaene-3,5-dione

(1E,18R,23Z,25Z)-18-[(dimethylamino)methyl]-22-methyl-17-oxa-4,14,21-triazapentacyclo[19.6.1.17,14.02,6.08,13]nonacosa-1(28),2(6),7(29),8,10,12,23,25-octaene-3,5-dione (PubChem CID 70892305) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is (1E,18R,23Z,25Z)-18-[(dimethylamino)methyl]-22-methyl-17-oxa-4,14,21-triazapentacyclo[19.6.1.17,14.02,6.08,13]nonacosa-1(28),2(6),7(29),8,10,12,23,25-octaene-3,5-dione.

Molecular Properties

Compound Name(1E,18R,23Z,25Z)-18-[(dimethylamino)methyl]-22-methyl-17-oxa-4,14,21-triazapentacyclo[19.6.1.17,14.02,6.08,13]nonacosa-1(28),2(6),7(29),8,10,12,23,25-octaene-3,5-dione
PubChem CID70892305
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name(1E,18R,23Z,25Z)-18-[(dimethylamino)methyl]-22-methyl-17-oxa-4,14,21-triazapentacyclo[19.6.1.17,14.02,6.08,13]nonacosa-1(28),2(6),7(29),8,10,12,23,25-octaene-3,5-dione
SMILESCC1/C=C\C=C/C/C2=C\N1CC[C@H](CN(C)C)OCCn1cc(c3ccccc31)C1=C2C(=O)NC1=O
InChIInChI=1S/C29H34N4O3/c1-20-9-5-4-6-10-21-17-32(20)14-13-22(18-31(2)3)36-16-15-33-19-24(23-11-7-8-12-25(23)33)27-26(21)28(34)30-29(27)35/h4-9,11-12,17,19-20,22H,10,13-16,18H2,1-3H3,(H,30,34,35)/b6-4-,9-5-,21-17-/t20?,22-/m1/s1
InChIKeyNUMUNDTZZHOWLV-PAKVPNFJSA-N
XLogP3.49
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1E,18R,23Z,25Z)-18-[(dimethylamino)methyl]-22-methyl-17-oxa-4,14,21-triazapentacyclo[19.6.1.17,14.02,6.08,13]nonacosa-1(28),2(6),7(29),8,10,12,23,25-octaene-3,5-dione with MolForge

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Related Compounds

(18R)-18-(2-methylpropyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
CID 171137716
(18R)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;(18S)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;methanesulfonic acid
CID 161221252
3-[(18R)-18-[(dimethylamino)methyl]-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-4-yl]-3-oxopropanamide
CID 71572416
N-[[(18S)-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-18-yl]methyl]benzenesulfonamide
CID 10650891
17-oxa-4,14,20-triazahexacyclo[18.6.1.17,14.02,6.08,13.021,26]octacosa-1(27),2(6),7(28),8,10,12,21,23,25-nonaene-3,5-dione
CID 10982189
17,20-dioxa-4,14,23-triazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8,10,12,24,26,28-nonaene-3,5-dione
CID 10275064
23-methyl-17,20-dioxa-4,14,23,27-tetrazahexacyclo[25.6.1.17,14.02,6.08,13.028,33]pentatriaconta-1(34),2(6),7(35),8,10,12,28,30,32-nonaene-3,5-dione
CID 10207822
19-[(dimethylamino)methyl]-17-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaen-3-one
CID 155381411
(18S)-18-(dimethylamino)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),8,10,12,22,24,26-octaene-3,5-dione
CID 71192003
(2R,6S,20S)-20-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),7(29),8,10,12,22,24,26-octaene-3,5-dione
CID 124507298
23-(naphthalen-1-ylmethyl)-17,20-dioxa-4,14,23,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione
CID 58021830
17-methyl-20-oxa-4,14,17,23,26-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione
CID 16667291

Frequently Asked Questions

What is the IUPAC name of (1E,18R,23Z,25Z)-18-[(dimethylamino)methyl]-22-methyl-17-oxa-4,14,21-triazapentacyclo[19.6.1.17,14.02,6.08,13]nonacosa-1(28),2(6),7(29),8,10,12,23,25-octaene-3,5-dione?
The IUPAC name of (1E,18R,23Z,25Z)-18-[(dimethylamino)methyl]-22-methyl-17-oxa-4,14,21-triazapentacyclo[19.6.1.17,14.02,6.08,13]nonacosa-1(28),2(6),7(29),8,10,12,23,25-octaene-3,5-dione (CID 70892305) is (1E,18R,23Z,25Z)-18-[(dimethylamino)methyl]-22-methyl-17-oxa-4,14,21-triazapentacyclo[19.6.1.17,14.02,6.08,13]nonacosa-1(28),2(6),7(29),8,10,12,23,25-octaene-3,5-dione.
What is the SMILES notation for (1E,18R,23Z,25Z)-18-[(dimethylamino)methyl]-22-methyl-17-oxa-4,14,21-triazapentacyclo[19.6.1.17,14.02,6.08,13]nonacosa-1(28),2(6),7(29),8,10,12,23,25-octaene-3,5-dione?
The canonical SMILES for (1E,18R,23Z,25Z)-18-[(dimethylamino)methyl]-22-methyl-17-oxa-4,14,21-triazapentacyclo[19.6.1.17,14.02,6.08,13]nonacosa-1(28),2(6),7(29),8,10,12,23,25-octaene-3,5-dione is CC1/C=C\C=C/C/C2=C\N1CC[C@H](CN(C)C)OCCn1cc(c3ccccc31)C1=C2C(=O)NC1=O.
What is the InChIKey of (1E,18R,23Z,25Z)-18-[(dimethylamino)methyl]-22-methyl-17-oxa-4,14,21-triazapentacyclo[19.6.1.17,14.02,6.08,13]nonacosa-1(28),2(6),7(29),8,10,12,23,25-octaene-3,5-dione?
The InChIKey is NUMUNDTZZHOWLV-PAKVPNFJSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-20-9-5-4-6-10-21-17-32(20)14-13-22(18-31(2)3)36-16-15-33-19-24(23-11-7-8-12-25(23)33)27-26(21)28(34)30-29(27)35/h4-9,11-12,17,19-20,22H,10,13-16,18H2,1-3H3,(H,30,34,35)/b6-4-,9-5-,21-17-/t20?,22-/m1/s1.
What are the key properties of (1E,18R,23Z,25Z)-18-[(dimethylamino)methyl]-22-methyl-17-oxa-4,14,21-triazapentacyclo[19.6.1.17,14.02,6.08,13]nonacosa-1(28),2(6),7(29),8,10,12,23,25-octaene-3,5-dione?
(1E,18R,23Z,25Z)-18-[(dimethylamino)methyl]-22-methyl-17-oxa-4,14,21-triazapentacyclo[19.6.1.17,14.02,6.08,13]nonacosa-1(28),2(6),7(29),8,10,12,23,25-octaene-3,5-dione has a molecular weight of 486.62 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,18R,23Z,25Z)-18-[(dimethylamino)methyl]-22-methyl-17-oxa-4,14,21-triazapentacyclo[19.6.1.17,14.02,6.08,13]nonacosa-1(28),2(6),7(29),8,10,12,23,25-octaene-3,5-dione is sourced from PubChem (CID 70892305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).