(14S)-20-acetyl-14,15-dimethyl-23-(3-methylbutyl)-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione

C30H46N4O3 — CID 167671409

IUPAC(14S)-20-acetyl-14,15-dimethyl-23-(3-methylbutyl)-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione
SMILESCC(=O)c1nn2c3c(cc(CCC(C)C)cc13)CCCCCCCCCCNC(=O)[C@H](C)N(C)C(=O)C2
InChIInChI=1S/C30H46N4O3/c1-21(2)15-16-24-18-25-14-12-10-8-6-7-9-11-13-17-31-30(37)22(3)33(5)27(36)20-34-29(25)26(19-24)28(32-34)23(4)35/h18-19,21-22H,6-17,20H2,1-5H3,(H,31,37)/t22-/m0/s1
InChIKeyMRMLJXMBFWFANZ-QFIPXVFZSA-N
MW510.72 g/mol
LogP5.47
Rot. Bonds4

About (14S)-20-acetyl-14,15-dimethyl-23-(3-methylbutyl)-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione

(14S)-20-acetyl-14,15-dimethyl-23-(3-methylbutyl)-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione (PubChem CID 167671409) has the molecular formula C30H46N4O3 and a molecular weight of 510.72 g/mol. Its IUPAC name is (14S)-20-acetyl-14,15-dimethyl-23-(3-methylbutyl)-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione.

Molecular Properties

Compound Name(14S)-20-acetyl-14,15-dimethyl-23-(3-methylbutyl)-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione
PubChem CID167671409
Molecular FormulaC30H46N4O3
Molecular Weight510.72 g/mol
Exact Mass510.36
IUPAC Name(14S)-20-acetyl-14,15-dimethyl-23-(3-methylbutyl)-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione
SMILESCC(=O)c1nn2c3c(cc(CCC(C)C)cc13)CCCCCCCCCCNC(=O)[C@H](C)N(C)C(=O)C2
InChIInChI=1S/C30H46N4O3/c1-21(2)15-16-24-18-25-14-12-10-8-6-7-9-11-13-17-31-30(37)22(3)33(5)27(36)20-34-29(25)26(19-24)28(32-34)23(4)35/h18-19,21-22H,6-17,20H2,1-5H3,(H,31,37)/t22-/m0/s1
InChIKeyMRMLJXMBFWFANZ-QFIPXVFZSA-N
XLogP5.47
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (14S)-20-acetyl-14,15-dimethyl-23-(3-methylbutyl)-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione with MolForge

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Related Compounds

(14S)-20-acetyl-14,15-dimethyl-23-propan-2-yl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione
CID 167671407
(14S)-20-acetyl-14,15-dimethyl-23-(propan-2-ylamino)-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione
CID 167672855
(14S)-20-acetyl-14,15,23-trimethyl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione
CID 167643380
(14S)-20-acetyl-14,15-dimethyl-23-propan-2-yloxy-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione
CID 167671408
(2S)-2-[17-acetyl-20-(2-methylpropoxy)-13-oxo-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl]-N-methylpropanamide
CID 167682477
(2S)-2-(17-acetyl-13-oxo-20-propan-2-yloxy-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl)-N-methylpropanamide
CID 167577239
(1R,5R,22R,25S)-16-acetyl-5-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167612599
(1R,5S,22R,25S)-16-acetyl-5,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167635125
(12S)-18-acetyl-12-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-21-(2-methylpyrimidin-5-yl)-13,16,17-triazatricyclo[14.6.1.019,23]tricosa-1(23),17,19,21-tetraen-14-one
CID 167686699
(7R,28S)-25-acetyl-22-(2-methylpropylamino)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one
CID 167561122
(1R,22R,25R)-16-acetyl-25-methyl-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 156566514
(1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
CID 167708870

Frequently Asked Questions

What is the IUPAC name of (14S)-20-acetyl-14,15-dimethyl-23-(3-methylbutyl)-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione?
The IUPAC name of (14S)-20-acetyl-14,15-dimethyl-23-(3-methylbutyl)-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione (CID 167671409) is (14S)-20-acetyl-14,15-dimethyl-23-(3-methylbutyl)-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione.
What is the SMILES notation for (14S)-20-acetyl-14,15-dimethyl-23-(3-methylbutyl)-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione?
The canonical SMILES for (14S)-20-acetyl-14,15-dimethyl-23-(3-methylbutyl)-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione is CC(=O)c1nn2c3c(cc(CCC(C)C)cc13)CCCCCCCCCCNC(=O)[C@H](C)N(C)C(=O)C2.
What is the InChIKey of (14S)-20-acetyl-14,15-dimethyl-23-(3-methylbutyl)-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione?
The InChIKey is MRMLJXMBFWFANZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H46N4O3/c1-21(2)15-16-24-18-25-14-12-10-8-6-7-9-11-13-17-31-30(37)22(3)33(5)27(36)20-34-29(25)26(19-24)28(32-34)23(4)35/h18-19,21-22H,6-17,20H2,1-5H3,(H,31,37)/t22-/m0/s1.
What are the key properties of (14S)-20-acetyl-14,15-dimethyl-23-(3-methylbutyl)-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione?
(14S)-20-acetyl-14,15-dimethyl-23-(3-methylbutyl)-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione has a molecular weight of 510.72 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-20-acetyl-14,15-dimethyl-23-(3-methylbutyl)-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione is sourced from PubChem (CID 167671409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).