[4-[(15E)-11-oxa-2,4,19,21,23,30-hexazapentacyclo[18.6.2.23,6.05,10.024,28]triaconta-1(27),3(30),4,6(29),7,9,15,20,22,24(28),25-undecaen-22-yl]phenyl]methanamine

C30H29N7O — CID 138578010

IUPAC[4-[(15E)-11-oxa-2,4,19,21,23,30-hexazapentacyclo[18.6.2.23,6.05,10.024,28]triaconta-1(27),3(30),4,6(29),7,9,15,20,22,24(28),25-undecaen-22-yl]phenyl]methanamine
SMILESNCc1ccc(-c2nc3c4cc(ccc4n2)Nc2ncc4cccc(c4n2)OCCC/C=C/CCN3)cc1
InChIInChI=1S/C30H29N7O/c31-18-20-9-11-21(12-10-20)28-35-25-14-13-23-17-24(25)29(37-28)32-15-4-2-1-3-5-16-38-26-8-6-7-22-19-33-30(34-23)36-27(22)26/h1-2,6-14,17,19H,3-5,15-16,18,31H2,(H,32,35,37)(H,33,34,36)/b2-1+
InChIKeyWOXRZCLNWRCBGZ-OWOJBTEDSA-N
MW503.61 g/mol
LogP5.97
Rot. Bonds2

About [4-[(15E)-11-oxa-2,4,19,21,23,30-hexazapentacyclo[18.6.2.23,6.05,10.024,28]triaconta-1(27),3(30),4,6(29),7,9,15,20,22,24(28),25-undecaen-22-yl]phenyl]methanamine

[4-[(15E)-11-oxa-2,4,19,21,23,30-hexazapentacyclo[18.6.2.23,6.05,10.024,28]triaconta-1(27),3(30),4,6(29),7,9,15,20,22,24(28),25-undecaen-22-yl]phenyl]methanamine (PubChem CID 138578010) has the molecular formula C30H29N7O and a molecular weight of 503.61 g/mol. Its IUPAC name is [4-[(15E)-11-oxa-2,4,19,21,23,30-hexazapentacyclo[18.6.2.23,6.05,10.024,28]triaconta-1(27),3(30),4,6(29),7,9,15,20,22,24(28),25-undecaen-22-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[(15E)-11-oxa-2,4,19,21,23,30-hexazapentacyclo[18.6.2.23,6.05,10.024,28]triaconta-1(27),3(30),4,6(29),7,9,15,20,22,24(28),25-undecaen-22-yl]phenyl]methanamine
PubChem CID138578010
Molecular FormulaC30H29N7O
Molecular Weight503.61 g/mol
Exact Mass503.24
IUPAC Name[4-[(15E)-11-oxa-2,4,19,21,23,30-hexazapentacyclo[18.6.2.23,6.05,10.024,28]triaconta-1(27),3(30),4,6(29),7,9,15,20,22,24(28),25-undecaen-22-yl]phenyl]methanamine
SMILESNCc1ccc(-c2nc3c4cc(ccc4n2)Nc2ncc4cccc(c4n2)OCCC/C=C/CCN3)cc1
InChIInChI=1S/C30H29N7O/c31-18-20-9-11-21(12-10-20)28-35-25-14-13-23-17-24(25)29(37-28)32-15-4-2-1-3-5-16-38-26-8-6-7-22-19-33-30(34-23)36-27(22)26/h1-2,6-14,17,19H,3-5,15-16,18,31H2,(H,32,35,37)(H,33,34,36)/b2-1+
InChIKeyWOXRZCLNWRCBGZ-OWOJBTEDSA-N
XLogP5.97
TPSA110.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[(15E)-11-oxa-2,4,19,21,23,30-hexazapentacyclo[18.6.2.23,6.05,10.024,28]triaconta-1(27),3(30),4,6(29),7,9,15,20,22,24(28),25-undecaen-22-yl]phenyl]methanamine with MolForge

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Related Compounds

(16Z)-11,20-dioxa-2,4,22,24,31-pentazapentacyclo[19.6.2.23,6.05,10.025,29]hentriaconta-1(28),3(31),4,6(30),7,9,16,21,23,25(29),26-undecaene
CID 138578013
6-bromo-12-oxa-2,4,8,18-tetrazatricyclo[11.3.1.13,7]octadeca-1(17),3,5,7(18),13,15-hexaene-14-sulfonamide
CID 59020323
24-chloro-15-methyl-17-oxo-22-oxa-2,4,8,15,18,29-hexazatetracyclo[21.2.2.13,7.19,13]nonacosa-1(25),3,5,7(29),9,11,13(28),23,26-nonaene-6-carbonitrile
CID 66679321
(6-bromo-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-16-yl)-imino-methyl-oxo-λ6-sulfane
CID 59020440
2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine
CID 158295759
6-[4-(methoxymethyl)phenyl]-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene 14,14-dioxide
CID 11690715
3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one
CID 11692384
7,8,9,10-tetrahydro-6H-pyrido[3,2-b][1,4]oxazocine-3-carboxylic acid
CID 154995181
[4-(10-chloro-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinolin-6-yl)phenyl]methanamine
CID 127038024
(E)-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-8-yl)prop-2-enoic acid
CID 59332879
6-bromo-N-(oxiran-2-ylmethyl)-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide
CID 59020446
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-ylquinazolin-4-amine
CID 133385462

Frequently Asked Questions

What is the IUPAC name of [4-[(15E)-11-oxa-2,4,19,21,23,30-hexazapentacyclo[18.6.2.23,6.05,10.024,28]triaconta-1(27),3(30),4,6(29),7,9,15,20,22,24(28),25-undecaen-22-yl]phenyl]methanamine?
The IUPAC name of [4-[(15E)-11-oxa-2,4,19,21,23,30-hexazapentacyclo[18.6.2.23,6.05,10.024,28]triaconta-1(27),3(30),4,6(29),7,9,15,20,22,24(28),25-undecaen-22-yl]phenyl]methanamine (CID 138578010) is [4-[(15E)-11-oxa-2,4,19,21,23,30-hexazapentacyclo[18.6.2.23,6.05,10.024,28]triaconta-1(27),3(30),4,6(29),7,9,15,20,22,24(28),25-undecaen-22-yl]phenyl]methanamine.
What is the SMILES notation for [4-[(15E)-11-oxa-2,4,19,21,23,30-hexazapentacyclo[18.6.2.23,6.05,10.024,28]triaconta-1(27),3(30),4,6(29),7,9,15,20,22,24(28),25-undecaen-22-yl]phenyl]methanamine?
The canonical SMILES for [4-[(15E)-11-oxa-2,4,19,21,23,30-hexazapentacyclo[18.6.2.23,6.05,10.024,28]triaconta-1(27),3(30),4,6(29),7,9,15,20,22,24(28),25-undecaen-22-yl]phenyl]methanamine is NCc1ccc(-c2nc3c4cc(ccc4n2)Nc2ncc4cccc(c4n2)OCCC/C=C/CCN3)cc1.
What is the InChIKey of [4-[(15E)-11-oxa-2,4,19,21,23,30-hexazapentacyclo[18.6.2.23,6.05,10.024,28]triaconta-1(27),3(30),4,6(29),7,9,15,20,22,24(28),25-undecaen-22-yl]phenyl]methanamine?
The InChIKey is WOXRZCLNWRCBGZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C30H29N7O/c31-18-20-9-11-21(12-10-20)28-35-25-14-13-23-17-24(25)29(37-28)32-15-4-2-1-3-5-16-38-26-8-6-7-22-19-33-30(34-23)36-27(22)26/h1-2,6-14,17,19H,3-5,15-16,18,31H2,(H,32,35,37)(H,33,34,36)/b2-1+.
What are the key properties of [4-[(15E)-11-oxa-2,4,19,21,23,30-hexazapentacyclo[18.6.2.23,6.05,10.024,28]triaconta-1(27),3(30),4,6(29),7,9,15,20,22,24(28),25-undecaen-22-yl]phenyl]methanamine?
[4-[(15E)-11-oxa-2,4,19,21,23,30-hexazapentacyclo[18.6.2.23,6.05,10.024,28]triaconta-1(27),3(30),4,6(29),7,9,15,20,22,24(28),25-undecaen-22-yl]phenyl]methanamine has a molecular weight of 503.61 g/mol, XLogP of 5.97, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(15E)-11-oxa-2,4,19,21,23,30-hexazapentacyclo[18.6.2.23,6.05,10.024,28]triaconta-1(27),3(30),4,6(29),7,9,15,20,22,24(28),25-undecaen-22-yl]phenyl]methanamine is sourced from PubChem (CID 138578010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).