(3S,7S)-5-(6-aminopyridine-3-carbonyl)-12-(cyclopropylmethoxy)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

C30H31N5O6 — CID 138809172

IUPAC(3S,7S)-5-(6-aminopyridine-3-carbonyl)-12-(cyclopropylmethoxy)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
SMILESNc1ccc(C(=O)N2C[C@@H]3NC(=O)c4cc(cc(OCC5CC5)c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)cn1
InChIInChI=1S/C30H31N5O6/c31-27-8-5-20(13-32-27)30(38)35-14-25-26(15-35)41-22-6-3-18(4-7-22)12-33-28(36)17-40-24-10-21(29(37)34-25)9-23(11-24)39-16-19-1-2-19/h3-11,13,19,25-26H,1-2,12,14-17H2,(H2,31,32)(H,33,36)(H,34,37)/t25-,26-/m0/s1
InChIKeyKZBAOCXMACFKEU-UIOOFZCWSA-N
MW557.61 g/mol
LogP2.16
Rot. Bonds4

About (3S,7S)-5-(6-aminopyridine-3-carbonyl)-12-(cyclopropylmethoxy)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

(3S,7S)-5-(6-aminopyridine-3-carbonyl)-12-(cyclopropylmethoxy)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (PubChem CID 138809172) has the molecular formula C30H31N5O6 and a molecular weight of 557.61 g/mol. Its IUPAC name is (3S,7S)-5-(6-aminopyridine-3-carbonyl)-12-(cyclopropylmethoxy)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.

Molecular Properties

Compound Name(3S,7S)-5-(6-aminopyridine-3-carbonyl)-12-(cyclopropylmethoxy)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
PubChem CID138809172
Molecular FormulaC30H31N5O6
Molecular Weight557.61 g/mol
Exact Mass557.23
IUPAC Name(3S,7S)-5-(6-aminopyridine-3-carbonyl)-12-(cyclopropylmethoxy)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
SMILESNc1ccc(C(=O)N2C[C@@H]3NC(=O)c4cc(cc(OCC5CC5)c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)cn1
InChIInChI=1S/C30H31N5O6/c31-27-8-5-20(13-32-27)30(38)35-14-25-26(15-35)41-22-6-3-18(4-7-22)12-33-28(36)17-40-24-10-21(29(37)34-25)9-23(11-24)39-16-19-1-2-19/h3-11,13,19,25-26H,1-2,12,14-17H2,(H2,31,32)(H,33,36)(H,34,37)/t25-,26-/m0/s1
InChIKeyKZBAOCXMACFKEU-UIOOFZCWSA-N
XLogP2.16
TPSA145.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.61
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S,7S)-5-(6-aminopyridine-3-carbonyl)-12-(cyclopropylmethoxy)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione with MolForge

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Related Compounds

(3S,7S)-12-(cyclopropylmethoxy)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 137338873
(3S,7S)-12-(cyclopropylmethoxy)-5-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 137342022
(3S,7S)-12-(cyclopropylmethoxy)-5-[2-(4-methoxyphenoxy)acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 137335540
4-[[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]methyl]benzoic acid
CID 137342221
N-cycloheptyl-4-[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]-4-oxobutanamide
CID 137337372
(3S,7S)-12-(cyclopropylmethoxy)-5-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 137340884
(3S,7S)-12-(cyclopropylmethoxy)-5-piperidin-4-yl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 137338549
(3S,7S)-12-(cyclopropylmethoxy)-5-[(2-methyl-3-pyridinyl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 137343214
N-[2-[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide
CID 137338059
(3S,7S)-12-(cyclopropylmethoxy)-5-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 138381377
(3S,7S)-5-(5-fluoropyridine-3-carbonyl)-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 163310647
(3S,7S)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-12-(4-methylpiperazine-1-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-9,17-dione;formic acid
CID 154916466

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-(6-aminopyridine-3-carbonyl)-12-(cyclopropylmethoxy)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?
The IUPAC name of (3S,7S)-5-(6-aminopyridine-3-carbonyl)-12-(cyclopropylmethoxy)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (CID 138809172) is (3S,7S)-5-(6-aminopyridine-3-carbonyl)-12-(cyclopropylmethoxy)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.
What is the SMILES notation for (3S,7S)-5-(6-aminopyridine-3-carbonyl)-12-(cyclopropylmethoxy)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?
The canonical SMILES for (3S,7S)-5-(6-aminopyridine-3-carbonyl)-12-(cyclopropylmethoxy)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is Nc1ccc(C(=O)N2C[C@@H]3NC(=O)c4cc(cc(OCC5CC5)c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)cn1.
What is the InChIKey of (3S,7S)-5-(6-aminopyridine-3-carbonyl)-12-(cyclopropylmethoxy)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?
The InChIKey is KZBAOCXMACFKEU-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H31N5O6/c31-27-8-5-20(13-32-27)30(38)35-14-25-26(15-35)41-22-6-3-18(4-7-22)12-33-28(36)17-40-24-10-21(29(37)34-25)9-23(11-24)39-16-19-1-2-19/h3-11,13,19,25-26H,1-2,12,14-17H2,(H2,31,32)(H,33,36)(H,34,37)/t25-,26-/m0/s1.
What are the key properties of (3S,7S)-5-(6-aminopyridine-3-carbonyl)-12-(cyclopropylmethoxy)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?
(3S,7S)-5-(6-aminopyridine-3-carbonyl)-12-(cyclopropylmethoxy)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione has a molecular weight of 557.61 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-5-(6-aminopyridine-3-carbonyl)-12-(cyclopropylmethoxy)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is sourced from PubChem (CID 138809172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).