7-amino-9-(6-azaspiro[3.4]octan-6-ylmethyl)-3,10,12-trihydroxy-1-imino-11-oxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a,12,12a-hexadecahydrotetracene-2-carboxamide

C27H42N4O5 — CID 123340188

IUPAC7-amino-9-(6-azaspiro[3.4]octan-6-ylmethyl)-3,10,12-trihydroxy-1-imino-11-oxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a,12,12a-hexadecahydrotetracene-2-carboxamide
SMILES[H]/N=C1\C(C(N)=O)C(O)CC2CC3CC4C(N)CC(CN5CCC6(CCC6)C5)C(O)C4C(=O)C3C(O)C12
InChIInChI=1S/C27H42N4O5/c28-16-8-14(10-31-5-4-27(11-31)2-1-3-27)23(33)20-15(16)7-12-6-13-9-17(32)21(26(30)36)22(29)18(13)24(34)19(12)25(20)35/h12-21,23-24,29,32-34H,1-11,28H2,(H2,30,36)/b29-22-
InChIKeyYFMJZQNGVYWPIP-IADYIPOJSA-N
MW502.66 g/mol
LogP-0.11
Rot. Bonds3

About 7-amino-9-(6-azaspiro[3.4]octan-6-ylmethyl)-3,10,12-trihydroxy-1-imino-11-oxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a,12,12a-hexadecahydrotetracene-2-carboxamide

7-amino-9-(6-azaspiro[3.4]octan-6-ylmethyl)-3,10,12-trihydroxy-1-imino-11-oxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a,12,12a-hexadecahydrotetracene-2-carboxamide (PubChem CID 123340188) has the molecular formula C27H42N4O5 and a molecular weight of 502.66 g/mol. Its IUPAC name is 7-amino-9-(6-azaspiro[3.4]octan-6-ylmethyl)-3,10,12-trihydroxy-1-imino-11-oxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a,12,12a-hexadecahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name7-amino-9-(6-azaspiro[3.4]octan-6-ylmethyl)-3,10,12-trihydroxy-1-imino-11-oxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a,12,12a-hexadecahydrotetracene-2-carboxamide
PubChem CID123340188
Molecular FormulaC27H42N4O5
Molecular Weight502.66 g/mol
Exact Mass502.32
IUPAC Name7-amino-9-(6-azaspiro[3.4]octan-6-ylmethyl)-3,10,12-trihydroxy-1-imino-11-oxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a,12,12a-hexadecahydrotetracene-2-carboxamide
SMILES[H]/N=C1\C(C(N)=O)C(O)CC2CC3CC4C(N)CC(CN5CCC6(CCC6)C5)C(O)C4C(=O)C3C(O)C12
InChIInChI=1S/C27H42N4O5/c28-16-8-14(10-31-5-4-27(11-31)2-1-3-27)23(33)20-15(16)7-12-6-13-9-17(32)21(26(30)36)22(29)18(13)24(34)19(12)25(20)35/h12-21,23-24,29,32-34H,1-11,28H2,(H2,30,36)/b29-22-
InChIKeyYFMJZQNGVYWPIP-IADYIPOJSA-N
XLogP-0.11
TPSA173.96 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 5-0.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 7-amino-9-(6-azaspiro[3.4]octan-6-ylmethyl)-3,10,12-trihydroxy-1-imino-11-oxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a,12,12a-hexadecahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-amino-9-(6-azaspiro[3.4]octan-6-ylmethyl)-3,10,12-trihydroxy-1-imino-11-oxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a,12,12a-hexadecahydrotetracene-2-carboxamide?
The IUPAC name of 7-amino-9-(6-azaspiro[3.4]octan-6-ylmethyl)-3,10,12-trihydroxy-1-imino-11-oxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a,12,12a-hexadecahydrotetracene-2-carboxamide (CID 123340188) is 7-amino-9-(6-azaspiro[3.4]octan-6-ylmethyl)-3,10,12-trihydroxy-1-imino-11-oxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a,12,12a-hexadecahydrotetracene-2-carboxamide.
What is the SMILES notation for 7-amino-9-(6-azaspiro[3.4]octan-6-ylmethyl)-3,10,12-trihydroxy-1-imino-11-oxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a,12,12a-hexadecahydrotetracene-2-carboxamide?
The canonical SMILES for 7-amino-9-(6-azaspiro[3.4]octan-6-ylmethyl)-3,10,12-trihydroxy-1-imino-11-oxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a,12,12a-hexadecahydrotetracene-2-carboxamide is [H]/N=C1\C(C(N)=O)C(O)CC2CC3CC4C(N)CC(CN5CCC6(CCC6)C5)C(O)C4C(=O)C3C(O)C12.
What is the InChIKey of 7-amino-9-(6-azaspiro[3.4]octan-6-ylmethyl)-3,10,12-trihydroxy-1-imino-11-oxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a,12,12a-hexadecahydrotetracene-2-carboxamide?
The InChIKey is YFMJZQNGVYWPIP-IADYIPOJSA-N. The full InChI is InChI=1S/C27H42N4O5/c28-16-8-14(10-31-5-4-27(11-31)2-1-3-27)23(33)20-15(16)7-12-6-13-9-17(32)21(26(30)36)22(29)18(13)24(34)19(12)25(20)35/h12-21,23-24,29,32-34H,1-11,28H2,(H2,30,36)/b29-22-.
What are the key properties of 7-amino-9-(6-azaspiro[3.4]octan-6-ylmethyl)-3,10,12-trihydroxy-1-imino-11-oxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a,12,12a-hexadecahydrotetracene-2-carboxamide?
7-amino-9-(6-azaspiro[3.4]octan-6-ylmethyl)-3,10,12-trihydroxy-1-imino-11-oxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a,12,12a-hexadecahydrotetracene-2-carboxamide has a molecular weight of 502.66 g/mol, XLogP of -0.11, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-9-(6-azaspiro[3.4]octan-6-ylmethyl)-3,10,12-trihydroxy-1-imino-11-oxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a,12,12a-hexadecahydrotetracene-2-carboxamide is sourced from PubChem (CID 123340188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).