6-[amino(cyclopropyl)amino]-2-methyl-3-[[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]methyl]aniline

C29H36N6O3S — CID 146413376

IUPAC6-[amino(cyclopropyl)amino]-2-methyl-3-[[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]methyl]aniline
SMILESCc1ncc(Cc2ccc(N(N)C3CC3)c(N)c2C)cc1CN1CC2(CCOCC2)Oc2ncccc2S1=O
InChIInChI=1S/C29H36N6O3S/c1-19-22(5-8-25(27(19)30)35(31)24-6-7-24)14-21-15-23(20(2)33-16-21)17-34-18-29(9-12-37-13-10-29)38-28-26(39(34)36)4-3-11-32-28/h3-5,8,11,15-16,24H,6-7,9-10,12-14,17-18,30-31H2,1-2H3
InChIKeyWXBRRCHFSJZWQI-UHFFFAOYSA-N
MW548.71 g/mol
LogP3.58
Rot. Bonds6

About 6-[amino(cyclopropyl)amino]-2-methyl-3-[[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]methyl]aniline

6-[amino(cyclopropyl)amino]-2-methyl-3-[[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]methyl]aniline (PubChem CID 146413376) has the molecular formula C29H36N6O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is 6-[amino(cyclopropyl)amino]-2-methyl-3-[[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]methyl]aniline.

Molecular Properties

Compound Name6-[amino(cyclopropyl)amino]-2-methyl-3-[[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]methyl]aniline
PubChem CID146413376
Molecular FormulaC29H36N6O3S
Molecular Weight548.71 g/mol
Exact Mass548.26
IUPAC Name6-[amino(cyclopropyl)amino]-2-methyl-3-[[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]methyl]aniline
SMILESCc1ncc(Cc2ccc(N(N)C3CC3)c(N)c2C)cc1CN1CC2(CCOCC2)Oc2ncccc2S1=O
InChIInChI=1S/C29H36N6O3S/c1-19-22(5-8-25(27(19)30)35(31)24-6-7-24)14-21-15-23(20(2)33-16-21)17-34-18-29(9-12-37-13-10-29)38-28-26(39(34)36)4-3-11-32-28/h3-5,8,11,15-16,24H,6-7,9-10,12-14,17-18,30-31H2,1-2H3
InChIKeyWXBRRCHFSJZWQI-UHFFFAOYSA-N
XLogP3.58
TPSA119.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[amino(cyclopropyl)amino]-2-methyl-3-[[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]methyl]aniline?
The IUPAC name of 6-[amino(cyclopropyl)amino]-2-methyl-3-[[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]methyl]aniline (CID 146413376) is 6-[amino(cyclopropyl)amino]-2-methyl-3-[[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]methyl]aniline.
What is the SMILES notation for 6-[amino(cyclopropyl)amino]-2-methyl-3-[[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]methyl]aniline?
The canonical SMILES for 6-[amino(cyclopropyl)amino]-2-methyl-3-[[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]methyl]aniline is Cc1ncc(Cc2ccc(N(N)C3CC3)c(N)c2C)cc1CN1CC2(CCOCC2)Oc2ncccc2S1=O.
What is the InChIKey of 6-[amino(cyclopropyl)amino]-2-methyl-3-[[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]methyl]aniline?
The InChIKey is WXBRRCHFSJZWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3S/c1-19-22(5-8-25(27(19)30)35(31)24-6-7-24)14-21-15-23(20(2)33-16-21)17-34-18-29(9-12-37-13-10-29)38-28-26(39(34)36)4-3-11-32-28/h3-5,8,11,15-16,24H,6-7,9-10,12-14,17-18,30-31H2,1-2H3.
What are the key properties of 6-[amino(cyclopropyl)amino]-2-methyl-3-[[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]methyl]aniline?
6-[amino(cyclopropyl)amino]-2-methyl-3-[[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]methyl]aniline has a molecular weight of 548.71 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(cyclopropyl)amino]-2-methyl-3-[[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]methyl]aniline is sourced from PubChem (CID 146413376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).